Understanding the behaviour of carnosine in aqueous solution: an experimental and quantum-based computational investigation on acid–base properties and complexation mechanisms with Ca2+ and Mg2+

Author:

Abate Chiara1,Cassone Giuseppe2ORCID,Cordaro Massimiliano1ORCID,Giuffrè Ottavia1ORCID,Mollica-Nardo Viviana2ORCID,Ponterio Rosina Celeste2ORCID,Saija Franz2ORCID,Sponer Jiri3,Trusso Sebastiano2ORCID,Foti Claudia1ORCID

Affiliation:

1. Dipartimento di Scienze Chimiche, Biologiche, Farmaceutiche e Ambientali, Università di Messina, Viale F. Stagno d’Alcontres 31, 98166 Messina, Italy

2. Institute for Chemical-Physical Processes, National Research Council of Italy (IPCF-CNR), Viale F. Stagno d’Alcontres 37, 98158 Messina, Italy

3. Institute of Biophysics of the Czech Academy of Sciences (IBP-CAS), Kràlovopolskà 135, 61265 Brno, Czechia

Abstract

Thermodynamic parameters together with unprecedented quantum-based molecular dynamics simulations contribute to the macroscopic and microscopic understanding of the mechanisms of action of carnosine in aqueous solution.

Funder

Università degli Studi di Messina

Publisher

Royal Society of Chemistry (RSC)

Subject

Materials Chemistry,General Chemistry,Catalysis

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